Sulimov Vladimir

Head of laboratory in Research Computer Center of Lomonosov Moscow State University, 1 Leninskie Gory, building 4, 119992 Moscow, Russia.

Education

1966-1973 Moscow Power Engineering Institute, Faculty of Electronics, Department of Semiconductors.

Final year project: Theoretical investigation of magnetic semiconductors: derivation the hamiltonian of electron-magnon interaction and calculation the band-edge light absorption in a magnetic semiconductor due to non-direct electron transitions caused by electron-magnon interaction. Qualification: engineer in electronics; speciality: physics of semiconductor devices.

1975-1978 Moscow State University, Faculty of Physics, Department of Semiconductors Physics, post-graduate student

Honors and prizes

The record of scientific service since 01 October 1966

Employment

1973--1975 Engineer in an industry research institute.

1975--1978 Postgraduate student in Moscow State University.

1979--1982 Senior Research Fellow at P.N. Lebedev's Physical Institute.

1982--2000 Senior Research Fellow, Leading Research Fellow at General Physics
Institute of Russian Academy of Sciences; from 1994 Leading Research Fellow at Fiber Optics Research Center at General Physics Institute of Russian Academy of Sciences. Member of the Scientific Council of Fiber Optics Research Center at General Physics Institute of Russian Academy of Sciences.

1990--1999 Reader (Docente) at Moscow Physical-Technical Institute, a one-year course of Fiber Optics since 1990.

1999--2000 Invited Scientist Fellowship, PRAXIS XXI Programme INESC-Porto, Portugal.

2000òÀÔ2002: Research Fellow at the Department of Physics and Astronomy of University College London.

2002-2005: Deputy Director on Science, Head of Quantum Chemistry Lab, Algodign, LLC, Bolshaya Sadovaya 8, 103001 Moscow, Russia.

15 March 2005-present time: Leading research fellow at Research Computer Center of Moscow State University, Head of the Laboratory of Computing Systems and Applied Programming Technologies at Research Computer Center of Lomonosov Moscow State University.

Other Information

1. Research in Quantum Chemistry Group of Torino University (Italy) under leadership of Prof. C.Pisani (3 months in 1986, 1 month in 1993, 1 month in 1998).
2. Research in Laboratory of Nonstoichiometric Compounds, Institute of Material Science of University Paris-Sud, Centre D'Orsay (France) in collaboration with Dr. B.Poumellec (1 month in 1993, 1994, 1995, 1996, 2 months in 1998).
3. Research in Optoelectronics Research Centre of Southampton University (United Kingdom) under a grant of the Royal Society in collaboration with professor P.S.J.Russell and Dr. A.B.Grudinin (3 months in 1995, 3 months in 1996).
4. V.B.Sulimov was a contractor of one-year project of collaboration between Fiber Optics Research Center and AT&T Bell Laboratories (1993-1994).
5. 1999-2000 research in INESC-Porto supported by the two-year invited scientist fellowship PRAXIS XXI.
6. Scientific consulting for Optiva, Inc., USA, 2001-2002.

Selected Projects

Vladimir Sulimov is a research/project director or deputy director in a number of research contracts:

• Russian Federation State Contract # 02.435.11.1008 of 01.08.2005 òÀÜDevelopment of the Web-oriented system for molecular modeling with distributed calculations technologyòÀÝ, 2005-2006.
• Russian Federation State Contract # 02.514.11.4084 of 08.08.2008 òÀÜResearch and development of supercomputer molecular modeling technology on the base of field-programmable gate arraysòÀÝ, 2008-2009.
• Russian Federation State Contract # 02.523.11.3014 of 25.08.2008 òÀÜDevelopment of multi-scale methods for modeling and virtual design of nanostructure materialsòÀÝ, 2008-2010.
• Russian Federation State Contract # 07.514.11.4009 of 19.08.2011 òÀÜDevelopment of a superscaled program for solar cells molecular modelingòÀÝ, 2011-2012.
• Russian Federation State Contract # 07.514.11.4059 of 12.10.2011 òÀÜNew active media on the base of subvalent bismuth compounds for lasers and broadband optical amplifiers working in the telecommunication wavelength range 1100-1600 nmòÀÝ, 2011-2012.
• Russian Federation State Contract # 07.514.11.4149 of 14.06.2012 òÀÜSupercomputer modeling of optoelectronic materials sputtering for optical nanocoating technologyòÀÝ, 2012-2013.
• Russian Federation State Contract # 14.514.11.4070 of 11.03.2013 òÀÜAlgorithms and a program of the gridless direct docking on the base of TT-decompositionsòÀÝ, 2013.

Research interests

Applications of molecular modeling to Material Science: from new remedies to new laser materials.

Structural based computer-aided drug design; new inhibitors design for different targets: urokinase, thrombin, factor Xa, etc.

Development of docking, scoring and postprocessing software for new remedies design.

Realization of PCM, COSMO and surface Generalized Born implicit water models in the program DISOLV.

Development of molecular editor MolRed.

Development of molecular dynamics application to protein-ligand binding energy calculations.

Application of semiempirical quantum chemical methods to protein-ligand binding energy calculations.

Quantum chemistry application to modeling of colour centers in solid state.

Development of new materials with subvalent Bi for near IR lasers.

Development and application of Bayesian networks technology to personalized medicine.

Publications and Presentations

More than 200 journals and conference papers in Russian and in English during more than 35 years of theoretical research in fields of semiconductors, semiconductor devices, fiber optics, non-linear optics, quantum chemistry of solids, and molecular modelling in structural-based drug design. 6 patents.

V.B.Sulimov participated in the work of 14 international conferences.

Teaching

2007-present time: Computer methods in new drugs development, Physical Faculty of Lomonosov Moscow State University.
1990-1999: Moscow Institute of Physics and Technology, Faculty of Physics and Energetics Problems, Laser Physics Department, associate professor, 2 semestre course of ‘Electromagnetic waves distribution in optical fibres’.

Postgraduate research

1997ˆà Doctor of Sciences in physics and mathematics received from Prokhorov General Physics Institute of Russian Academy of Sciences. The thesis title is "Point defects in silicon dioxide: research with the help of numerical modelling"

1979 Ph.D. in physics and mathematics received from Physical Department of Moscow State University. The thesis title is "Problems of theory of non-equilibrium processes in semiconductors". The thesis is devoted to development of non-equilibrium Green's functions technique and theoretical investigation of photoinduced hopping conductivity in disordered semiconductors.

2000 May 25, Equivalence of Ph.D. degree of Moscow State University (Russia) to the degree of Doctor in Physics of University of Porto (Portugal) has been received.

1973 Final year project in Moscow Power Engineering Institute under a leadership of Professor V.L.Bonch-Bruevich. The hamiltonian of the electron-magnon interaction in a ferromagnetic semiconductor has been derived theoreticallyˆà and it has been applied to the calculation of the light absorption due to electron transitions between the valence and conduction bands in a ferromagnetic semiconductor.

1973--1975 Numerical modelling of semiconductor devices (Barrier Injection Transit Time diodes) under leadership of professor A.S.Tager (Professor A.S.Tager, 1927-1996, the discoverer of the avalanche microwave generation in semiconductor diodes).

1975--1978 Theoretical investigation of photoinduced hopping conductivity in disordered semiconductors under leadership of professor V.L.Bonch- Bruevitch (Professor V.L.Bonch-Bruevitch, 1923-1987, one of the leaders of theory of semiconductors in USSR).

1979--1999 Theoretical investigation of ionizing radiation resistance of silica- based fibres, polarization of light in single-mode fibres. Numerical modelling of electronic structure of silicon dioxide crystals, intrinsic and impurity point defects in silica. Theoretical investigation of photoinduced second harmonic generation in glass fibers, coherent photogalvanic effect, photosensitivity of silica glass.

V.B.Sulimov had made generalisation of first experimental investigations of the ionising radiation resistance of silica-based fibres which had been published in the respective review in 1983.
The general equation for correlational Stocks parameters has been derived from coupled mode equations. These parameters give a full description of the polarisation state evolution of partially coherent light along a single-mode fibre with varying parameters (core size, stresses, birefringence, etc.). This technique has been applied for analysis of characteristics of a fiber optical gyroscope.
Non-equilibrium Greenˆ‡s function technique has been applied to description of the direct photocurrent excited in a semiconductor or an insulator by a coherent pump and its second harmonic laser light (this phenomenon has got a name of coherent photogalvanic effect). This current is created due to photoexcitation of charge carriers from localised defect states to the conduction or the valence band of the solid. This effect was commonly used for the explanation of the photo-induced second harmonic generation in optical fibres on the base of doped silica glass. Other phenomenological and microscopic models have been developed (with Dr. V.O.Sokolov, Prof. E.M.Dianov) to explain different observations of this phenomenon.
Calculations of silicon dioxide crystals were performed with the help of the original program SPEC using nonlocal pseudopotentials and the local density approximation. The program had been created by V.B.Sulimov and electronic band structure of different crystalline modifications of silicon dioxide had been calculated.
Point defects were calculated mainly with the help of isolated molecular cluster approximation and semiempirical methods MINDO/3, MNDO and MOPAC package (together with V.O.Sokolov). He made calculations of two main models of the oxygen deficient centres in pure and germanium doped silica glass: twofold coordinated silicon and germanium atoms and oxygen vacancies. V.Sulimov connected the vacancy relaxation to the puckered state with photostructural transformations in glass under UV irradiation. All these research were made under leadership of professor E.M.Dianov (he is an academician of Russian Academy of Sciences now and the director of Fiber Optics Research Center at Prokhorov General Physics Institute of Russian Academy of Sciences).
V.Sulimov performed the first calculations of the neutral oxygen vacancy in quartzˆà with ab initio EMBED93 program. This work was made together with professor C.Pisani and F.Cora during the visit of V.Sulimov to Torino University (Italy) in 1993. It is an ab initio LCAO-HF program for local defects in crystals. In 1999-2000 these investigations of the neutral oxygen vacancy has been continued in terms of different embedded clusters, different crystal types, more rich basis set and calculations of excited states of the vacancy.

1999--2000 INESC-Porto (Portugal). Developing of the technique of long-period gratings writing in optical fibers with an electric arc. Investigation of the high temperature stability of these gratings in different fibers has been performed. Quantum chemical modelling of the neutral oxygen vacancy in quartz and cristobalite with the help of ab initio program EMBED96-EMBED2000.

2000-2002 University College London, UK, group of professor A.M.Stoneham. Ab-initio modelling of point defects in silica for understanding of silica-based fibers photosensitivity. Density functional modelling of point defects in zirconia. Molecular dynamic modelling of silica glass structure.

2001-2002ˆàˆà Scientific consulting for Optiva, Inc., USA. Application of thinˆàˆà anisotropic films in fiber optics and optoelectronics. V.B.Sulimov is among Author of a US patent.

2002-2005ˆàˆà Algodign, LLC, Moscow, Russia. The activity of my Quantum Chemistry ˆàˆàˆàˆàLab can be characterized as “Molecular Modelling in Structural-Based Drug Design”. Scope of the work: development of molecular modelling tools and their application for computer-aided structural based drug design.

2005-2012 Head of the Laboratory of Computing Systems and Applied Programming Technologies at Research Computer Center of Lomonosov Moscow State University. The Laboratory unites scientists (physicists, programmers, chemists and biochemists) with rich experience in molecular modeling, who are able to manage a broad spectrum of molecular modeling tools from visualizing and docking to high level quantum chemistry and molecular dynamics simulation. Some of them are involved in the computer-aided structural-based drug design of late 10 years. There are many joint research activities of the Lab with different Moscow research institutions in the broad area from Bi-doped glass synthesis for new near IR laser to computer-aided drug design.

Supercomputer facilities at Lomonosov Moscow State University are broadly employed for molecular modeling, including the parallel implementation of docking program SOL, which is able to perform virtual screening of large databases of chemical compounds containing millions molecules.
Supervising students and postgraduate students of Moscow State University.

Selected publications

1. Sulimov V.B. Hamiltonian of interaction of charge carriers with magnons in ferromagnetic semiconductor // Izvestia VUZov, Fizika. 1974. N 5. P. 78-83 (in Russian).


2. Sulimov V.B. Light absorption by ferromagnetic semiconductor // Izvestia VUZov, Fizika. 1974. N 5. P. 84-89 (in Russian).


3. Tager A.S., Sulimov V.B., Balyko A.K.ˆà Nonlinear characteristics and efficiency of inject-transit diodes // Radiatechnics and Electronics. 1974. V.19. N 5. P.1065-1074 (in Russian).


4. Tager A.S., Sulimov V.B., Malkova-Haimova N.Ya. Small-signal characteristics of inject-transit diodes (ITD) with positive differential mobility of charge carriers // Radiotechnics and Electronics. 1975. V.20. N 2. P.387-395 (in Russian).


5. Tager A.S., Sulimov V.B. Small-signal characteristics of inject- transit diodes (ITD) with negative differential mobility of charge carriers // Radiotechnics and Electronics. 1975. V.20. N 2. P.396-404 (in Russian).


6. Sulimov V.B. Balance equation for non-equilibrium electrons in the mobility gap of a disordered semiconductor in the presence of light // Physica Status Solidi (b). 1979. Vol.96. P.507-515.


7. Dianov E.M., Kornienko L.S., Nikitin E.P., Rybaltovskii A.O., Sulimov V.B., Chernov P.V. Radiation-optical properties of quartz glass fiber-optic waveguides (review) // Sov.J.Quantum Electron. 1983. Vol.13. N 3. P.274-289 (in English).


8. Sokolov V.O., Sulimov V.B. Semiempirical calculation of oxygen vacancy in vitreous silica // Physica Status Solidi (b). 1986. Vol.135. N 1. P.369-377.


9. Sokolov V.O., Sulimov V.B. Semiempirical calculation of peroxy linkage in vitreous silicon dioxide // Physica Status Solidi (b). 1987. Vol.142. N 1. P.K7-K12.


10. Grudinin A.B., Sulimov V.B.ˆà Degree and state of polarization in an anisotropic single-mode optical fibreˆà // Optics Communication. 1984. V.49. N 5. P.321-323.


11. Grudinin A.B., Sulimov V.B. The coherent and polarization properties of emission in single-mode fibers // in Proceedings of the Institute of General Physics of Academy of the Sciences of the USSR. 1988. Vol. 5. Fiber Optics. Ed. by E.M.Dianov. Nova Science Publishers, Commack, 1988. P.21-43.


12. Dianov E.M., Sokolov V.O., Sulimov V.B. Theory of H(I) centers in vitreous silicon dioxide // Physica Status Solidi (b). 1988. Vol. 147. N 1. P.261-266.


13. Chernov P.V., Dianov E.M., Karpechev V.N., Kornienko L.S., Morozova I.O., Rybaltovskii A.O.,ˆà Sokolov V.O., Sulimov V.B.ˆà Specroscopic manifestation of self-trapped holes in silica. Theory and Experimentˆà // Physica Status Solidi (b). 1989. V.155. P.663-675.


14. Dianov E.M., Prokhorov A.M.,ˆà Sokolov V.O., Sulimov V.B. Photo-induced second harmonic generation in fibresˆà // JETP Lett. 1989. V.50. N 1. P.13-15 (in English).


15. Dianov E.M., Egibyan A.V., Akopyan S.A., Rustamyan A.E., Sokolov V.O., Sulimov V.B.ˆà The threefold coordinated oxygen atom computer simulation in vitreous silicon dioxide // Physica Status Solidi (b). 1990. V.161. N 1. P.55-64.


16. Dianov E.M., Sokolov V.O., Sulimov V.B.ˆà Theoryˆà ofˆà nitrogen impurities in silica glass, Radiation effects and defects in solids ( Gordon and Breach Science Publishers ). 1991. Vol.119-121. P.515-520.


17. Dianov E.M.,ˆà Sokolov V.O., Sulimov V.B. Semiempirical calculation of Ge-P defect in silica, coherent photovoltaic effect, and secondˆà harmonicˆà generation in glass fibers, Radiation effects and defects in solids ( Gordon and Breach Science Publishers ). 1991. Vol.119-121. P.849-854.


18. Sulimovˆà V.B.ˆàˆà Theoryˆà ofˆà coherent photovoltaic effect and the method of non-equilibrium Green functions // Sov.Phys.JETP. 1992. Vol.74. N 6. P.932-944 (American Institute of Physics).


19. Dianov E.M., Prokhorov A.M.,ˆà Sokolov V.O., Sulimov V.B.ˆà On the theory of photoinduced second-harmonic generation in optical fibersˆà // Experimentelle Technik der Physik. 1991. V.39. N 4/5. P.455-458.


20. Dianov E.M.,ˆà Sokolov V.O., Sulimov V.B.ˆà Kinetics of photoinduced second-harmonic generation caused by third-order photogalvanic effect in glassˆà // SPIE Vol.2044. Photosensitivity and Self-Organization in Optical Fibers and Waveguides, Ed. by F.Ouellette, 17-18 August 1993, Quebec, Canada, P.158-169.


21. Sokolov V.O., Sulimov V.B.ˆà Formation of electrostatic field gratings in glass by optical and acoustical wavesˆà // SPIE Vol.2044. Photosensitivity and Self-Organization in Optical Fibers and Waveguides, Ed. by F.Ouellette, 17-18 August 1993, Quebec, Canada, P.213-222.


22. Sulimov V.B., Pisani C., Cora F. and Sokolov V.O. Isolated and embedded cluster modelling of the oxygen vacancy in a quartz. // Solid State Commun. 1994. Vol.90. No.8. P.511-514.


23. Sokolov V.O., Sulimov V.B. Theory of twofold coordinated silicon and germanium atoms in solid silicon dioxide // Physica Status Solidi (b). 1994. Vol.186. P.185-198.


24. Sokolov V.O., Sulimov V.B.ˆà On the phenomenological theory of the coherent photogalvanic effect in glassˆà // Physica Status Solidi (b). 1995. V.187. P.177-187.


25. Sokolov V.O., Sulimov V.B.ˆà Theory of third-order nonlinear photoconductivity and third-order photogalvanic effect in glassˆà // Physica Status Solidi (b). 1995. V.187. P.189-204.


26. Sulimov V.B., Sokolov V.O. Cluster modellling of the neutral oxygen vacancy in pure silicon dioxide // J.Non-Cryst.Solids. 1995. Vol.191. P.260-280.


27. Sulimov V.B., Sokolov V.O., Poumellec B. Cluster modelling of the oxygen vacancy in the SiO2-GeO2 system // Physica Status Solidi (b). 1996. Vol.196. N 1. P.175-192.


28. Sulimov V.B., Sokolov V.O., Dianov E.M., Poumellec B. Photoinduced structural transformation in silica glass: the role of oxygen vacancies in the mechanism for UV-written refractive index gratings // Physica Status Solidi (a). 1996. Vol.158. N 1. P.155-160.


29. Sulimov V.B., Sokolov V.O., Dianov E.M., Poumellec B. Photoinduced structural transformations in silica glass: the role of oxygen vacancies in the mechanism of formation of refractive-index gratings by UV irradiation of optical fibres // Quantum Electronics. 1996. Vol.26. N 11. P.988-993.


30. Dianov E.M., Sokolov V.O., Sulimov V.B. Calculation of soft atomic potentials caused by three-center bonds in silica glass // J.Non-Cryst.Solids. 1997. Vol.211. P.197-207.


31. Sokolov V.O., Sulimov V.B. Threefold coordinated oxygen atom in silica glass // J.Non-Cryst.Solids. 1997. Vol.217. P.167-172.


32. Dianov E.M., Sokolov V.O., Sulimov V.B. Calculation of soft atomic potentials formed by three-center bonds in germanosilicate glass // J.Non-Cryst.Solids. 1998. Vol.224. P.191-200.


33. Dianov E.M., Koltashev V.V., Plotnichenko V.G., Sokolov V.O., Sulimov V.B. UV-irradiation-induced structural transformations in phosphosilicate glass fiberˆà // J. Non-Cryst. Solids. 1999. V.249. P.29-40.


34. Zubin A.S., Sulimov V.B.ˆà An initio calculations of optical characteristics of twofold coordinated silicon and germanium atoms in doped silica glassˆà // Glass Physics and Chemistry. 1999. V.25. N 2. P.111-119.


35. Plotnichenko V.G., Sokolov V.O., Koltashev V.V.,Sulimov V.B., Dianov E.M.,ˆà UV-irradiation-induced structural transformations in phosphosilicate glass fiberˆà // Optics Letters. 1998. V.23. N 18. P.1447-1449.


36. Dianov E.M., Koltashev V.V., Plotnichenko V.G., Sokolov V.O., Sulimov V.B. UV-irradiation-induced structural transformations in phosphosilicate glass fiberˆà // J. Non-Cryst. Solids. 1999. V.249. P.29-40.


37. Zubin A.S., Sulimov V.B.ˆà An initio calculations of optical characteristics of twofold coordinated silicon and germanium atoms in doped silica glassˆà // Glass Physics and Chemistry. 1999. V.25. N 2. P.111-119.


38. Sulimov V., Casassa S., Pisani C., Garapon J., Poumellec B. Embedded cluster ab initio study of the neutral oxygen vacancy in quartz and cristobalite // Modelling Simul. Mater. Sci. Eng. 2000. V.8. N 5. P.763-773.


39. Rego G., Okhotnikov O., Dianov E., Sulimov V.ˆà High temperature stability of long-period fiber gratings produced using an electric arc // J.Lightwave Technology. 2001. V.19. N 10. 1574-1579.


40. Foster A.S., Sulimov V.B., Gejo F.L., Shluger A.L., and Nieminen R.M. “Structure and electrical levels of point defects in momoclinic zirconia”, Phys.Rev. B 64 (2001) 224108.


41. Foster A.S., Sulimov V.B., Gejo F.L., et al. “Modelling of point defercts in monoclinic zirconia”, J. Non-Cryst. Solids. 303 (2002) N 1. P.101-107.


42. Busso M., Cassasa S., Pisani C. and Sulimov V. “Ab-initio simulation of the oxygen vacancy bistability in pure and Ge-doped a-quartz”, Modelling and Simulation in Material Science and Engineering, 10 (2002) 21-33.


43. Sulimov V.B., Sushko P.V., Edwards A.H., Shluger A.L., and Stoneham A.M. Asymmetry and long-range character of lattice deformation by neutral oxygen vacancy in a-quartz. Phys. Rev. B 66 (2002) 024108.


44. United States, Patent Application Publication, pub. No.: US 2003/0161022 A1, pub. Date: Aug. 28, 2003, “Electrooptical Devices, Electrooptical Thin Crystal Films and Methods Making Same”, Inventors: Pavel I. Lazarev, Michael V. Paukshto, Vladimir Sulimov, Assignee: Optiva, Inc., Filed: Nov 15, 2002. Pub. No. WO/2003/044591, International Application No PCT/US2002/037293; Publication Date: 30.05.2003, International Filing Date:ˆà 19.11.2002.


45. Nikitina E., Sulimov V., Zayets V., Zaitseva N. Semiempirical calculations of binding enthalpy for protein-ligand complexes, Int. J. Quantum Chemistry, 97 (2004) 747-763.


46. Alexandrovsky A.A., Basilevsky M.V., Leontyev I.V., Mazo M.A., and Sulimov V.B. “The binomial cell model of hydrophobic salvation”, J.Phys.Chem. B, 108 (2004) 15830-15840.


47. Basilevsky M.V., Grigoriev F.V., Leontiev I.V., Sulimov V.B. “The excluded volume effect for large and small solutes in water”, J. Phys.Chem. A 109 (2005) 6939-6946.


48. Romanov A.N., Jabin S.N., Martynov Y.B., Sulimov A.V., Grigoriev F.V.,Sulimov V.B. “Surface Generalized Born method: a simple, fast and precise implicit solvent model beyond the Coulomb approximation”, J.Phys.Chem. A, 108, N 43 (2004) 9323-9327.


49. Sushko, PV and Mukhopadhyay, S and Mysovsky, AS and Sulimov, VB and Taga, A and Shluger, AL (2005) Structure and properties of defects in amorphous silica: new insights from embedded cluster calculations. J. Phys-Condens. Mat. 17 (21) (2005) S2115 - S2140. 10.1088/0953-8984/17/21/007


50. Golovacheva A.Yu., Romanov A.N., Sulimov V.B. “Ab initio calculation of torsion and inversion barriers of the amino group rotation in aminopyrimidines”, J. Phys. Chem. Aˆà 109 (2005) 3244-3249.


51. Nikitina E, Sulimov V., Grigoriev F., Kondakova O., Luschekina S.“Mixed implicit/explicit solvation models in quantum mechanical calculations of binding enthalpy for protein-ligand complexes”, Submitted to Int. J. Quantum Chem. 106 (2006) 1943-1963.


52. Basilevsky M.V., Leontyev I.V., Luschekina S.V., Kondakova O.A., Sulimov V.B. “Computation of hydration free energies of organic solutes with the implicit water model”, J.Comp. Chem. 27, N 5 (2006) 552-570.


53. Grigoriev, M.V. Basilevsky, S.N. Gabin, A.N.Romanov, V.B.Sulimov Cavitation free energy for organic molecules having various sizes and shapes // J.Phys.Chem. B, 2007. V. 111. N 49. 13748-13755.


54. F.V.Grigoriev, S.V.Luschekina, ºÐ.N.Romanov, V.B.Sulimov, E.A.Nikitina “Computation of entropy contribution to protein-ligand binding free energy”, Biochemistry (Moscow) 2007. Vol.72. N 7, pp. 785-792.


55. F. V. Grigoriev, S.N. Gabin, A. N. Romanov, V. B. Sulimov. Computation of the Contribution from the Cavity Effect to ProteinòÀÓLigand Binding Free Energy // J. Phys. Chem B, 2008. ºâ.112. P.15355-15360.


56. F.V.Grigor’ev et al. Molecular modeling methods for supramolecular complexes: a hierarchical approach // Nanotechnologies in Russia. 2010. V.5. N 5-6. P.290-298.


57. Alexey N. Romanov, Zukhra T. Fattakhova, Denis M. Zhigunov, Vladimir N. Korchak, Vladimir B. Sulimov On the origin of near-IR luminescence in Bi-doped materials (I). Generation of low-valence bismuth species by Bi3+ and Bi0 synproportionation // Optical Materials. 2011. V.33. P.631-634.


58. Sinauridze EI, Romanov AN, Gribkova IV, Kondakova OA, Surov SS, et al. (2011) New Synthetic Thrombin Inhibitors: Molecular Design and Experimental Verification. PLoS ONE 6(5): e19969. doi:10.1371/journal.pone.0019969.


59. F. V. Grigoriev, A. Yu. Golovacheva ,ˆà A. N. Romanov , O. A. Kondakova, A. V. Sulimov, M. A. Smolov, M. B. Gottikh ,V. B. Sulimov, A. A. Bogolyubov, Yu. V. Kuznetsov M. D. Dutov, Stability of HIV-1 integraseòÀÓligand complexes: the role of coordinating bonds // Struct. Chem. Published online 18 August 2011. DOI 10.1007/s11224-011-9855-3


60. ˆàAlexey N. Romanov, Elena V. Haula, Zukhra T. Fattakhova, Alexander A. Veber, Vladimir B. Tsvetkov, Denis M. Zhigunov, Vladimir N. Korchak, Vladimir B. Sulimovˆà Near-IR luminescence from subvalent bismuth species in fluoride glass // Optical Materials. 2011. V.34. P.155-158.


61. A. Romanov, Z. Fattakhova, D. Zhigunov, L. Buchnev, V. Korchak, V. Sulimov, IR luminescence from subvalent bismuth in phosphate glass and glassceramic matrices: a new insight into the nature of luminescent Bi species // Online Digest of the 2011 Conference on Lasers and Electro-Optics Europe and 12th European Quantum Electronics Conference (CLEOˆî/Europe - EQEC 2011). 22-26 May 2011, Munich, Germany. IEEE Catalog Number: CFP11ECL-ART. ISBN: 978-1-4577-0532-8. CE.P.4 WED.


62. A.N. Romanov, Z.T. Fattakhova, A.A. Veber, O.V. Usovich, E.V. Haula, V.N. Korchak, V.B. Tsvetkov, L.A. Trusov, P.E. Kazin, V.B. Sulimov, On the origin of near-IR luminescence in Bi-doped materials (II). Subvalent monocation Bi+ and cluster Bi53+ luminescence in AlCl3/ZnCl2/BiCl3 chloride glass // Optics Express. 2012. V. 20. N 7. P.7212-7220.


63. A. A. Veber, A. N. Romanov, O. V. Usovich, Z. T. Fattakhova, E. V. Haula, V. N. Korchak, L. A. Trusov, P. E. Kazin, V. B. Sulimov, V. B. Tsvetkov. Luminescent properties of Bi-doped polycrystalline KAlCl4. Applied Phys. B: Lasers and Optics. 2012. 108. N 4. 733-736. DOI 10.1007/s00340-012-5145-z


64. Alexey N. Romanov, Alexander A. Veber, Zukhra T. Fattakhova, Olga V. Usovich, Elena V. Haula, Lev.A.Trusov, Pavel E. Kazin, Vladimir N. Korchak, Vladimir B. Tsvetkov, Vladimir B. Sulimov, Subvalent bismuth monocationBi+ photoluminescence in ternary halide crystals KAlCl4 and KMgCl3 Journal of Luminescence 2013. V.134. P.180-183


65. Alexey Romanov, Alexander Veber, Zukhra Fattakhova, Daria Vtyurina, Olga Usovich, Fedor Grigoriev, Elena Haula, Lev Trusov, Pavel Kazin, Vladimir Korchak, Vladimir Tsvetkov, Vladimir Sulimov. New route to Bi+-doped crystals: preparation and NIR luminescence of K, Rb and Cs ternary chlorides, containing univalent bismuth. CLEO/EUROPE - IQEC 2013. 12-16 May 2013, Munich, Germany. Presentation number: CE-P.21


66. Alexey N. Romanov, Fedor V. Grigoriev, Vladimir B. Sulimov, Estimation of Bi+ monocation crystal ionic radius by quantum chemical simulation // Computational and Theoretical Chemistry. 2013. 1017. P.159òÀÓ161.


67. Zheltkov D.A., Oferkin I.V., Katkova E.V., Sulimov A.V., Sulimov V.B., Tyrtyshnikov E.E. TTDock: a docking method based on tensor train decomposition // Numerical Methods and Programming. 2013. 14. P. 279-291 (in Russian).


68. Alexey V. Sulimov, Danil C. Kutov, Igor V. Oferkin, Ekaterina V. Katkova, and Vladimir B. Sulimov, Application of the Docking Program SOL for CSAR Benchmark // Journal of Chemical Information and Modeling. 2013. 53, 1946òÈÒ1956.


69. A.A.Rybaltovsky, A.A.Umnikov, K.K.Bobkov, D.S.Lipatov, A.N.Romanov, M.E.Likhachev, V.B.Sulimov, A.N.Gur'yanov, M.M.Bubnov, E.M.Dianov. Role of oxygen hole centres in the photodarkening of ytterbium-doped phosphosilicate fibres // QUANTUM ELECTRONICS, 2013, 43 (11), 1037òÀÓ1042 (in Russian. DOI: 10.1070/QE2013v043n11ABEH015216 2013. ºâ.43. òÄÖ 11. ºá.1037-1042 (in Russian).